(2S)-2-[4-(3,4-dihydro-2H-chromen-6-yl)-2,6-dimethyl-5-[2-(6-methylpyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C36H40N4O4 — CID 126602043

IUPAC(2S)-2-[4-(3,4-dihydro-2H-chromen-6-yl)-2,6-dimethyl-5-[2-(6-methylpyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1cc(N2CCc3cc(-c4c(C)nc(C)c([C@H](OC(C)(C)C)C(=O)O)c4-c4ccc5c(c4)CCCO5)ccc3C2)ncn1
InChIInChI=1S/C36H40N4O4/c1-21-16-30(38-20-37-21)40-14-13-24-17-26(9-10-28(24)19-40)31-22(2)39-23(3)32(34(35(41)42)44-36(4,5)6)33(31)27-11-12-29-25(18-27)8-7-15-43-29/h9-12,16-18,20,34H,7-8,13-15,19H2,1-6H3,(H,41,42)/t34-/m0/s1
InChIKeyDYZGBUXIWYIZQI-UMSFTDKQSA-N
MW592.74 g/mol
LogP6.96
Rot. Bonds6

About (2S)-2-[4-(3,4-dihydro-2H-chromen-6-yl)-2,6-dimethyl-5-[2-(6-methylpyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

(2S)-2-[4-(3,4-dihydro-2H-chromen-6-yl)-2,6-dimethyl-5-[2-(6-methylpyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 126602043) has the molecular formula C36H40N4O4 and a molecular weight of 592.74 g/mol. Its IUPAC name is (2S)-2-[4-(3,4-dihydro-2H-chromen-6-yl)-2,6-dimethyl-5-[2-(6-methylpyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

Compound Name(2S)-2-[4-(3,4-dihydro-2H-chromen-6-yl)-2,6-dimethyl-5-[2-(6-methylpyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID126602043
Molecular FormulaC36H40N4O4
Molecular Weight592.74 g/mol
Exact Mass592.30
IUPAC Name(2S)-2-[4-(3,4-dihydro-2H-chromen-6-yl)-2,6-dimethyl-5-[2-(6-methylpyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1cc(N2CCc3cc(-c4c(C)nc(C)c([C@H](OC(C)(C)C)C(=O)O)c4-c4ccc5c(c4)CCCO5)ccc3C2)ncn1
InChIInChI=1S/C36H40N4O4/c1-21-16-30(38-20-37-21)40-14-13-24-17-26(9-10-28(24)19-40)31-22(2)39-23(3)32(34(35(41)42)44-36(4,5)6)33(31)27-11-12-29-25(18-27)8-7-15-43-29/h9-12,16-18,20,34H,7-8,13-15,19H2,1-6H3,(H,41,42)/t34-/m0/s1
InChIKeyDYZGBUXIWYIZQI-UMSFTDKQSA-N
XLogP6.96
TPSA97.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.74
LogP ≤ 56.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (2S)-2-[4-(3,4-dihydro-2H-chromen-6-yl)-2,6-dimethyl-5-[2-(6-methylpyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-(3,4-dihydro-2H-chromen-6-yl)-2,6-dimethyl-5-[2-(6-methylpyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The IUPAC name of (2S)-2-[4-(3,4-dihydro-2H-chromen-6-yl)-2,6-dimethyl-5-[2-(6-methylpyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 126602043) is (2S)-2-[4-(3,4-dihydro-2H-chromen-6-yl)-2,6-dimethyl-5-[2-(6-methylpyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.
What is the SMILES notation for (2S)-2-[4-(3,4-dihydro-2H-chromen-6-yl)-2,6-dimethyl-5-[2-(6-methylpyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The canonical SMILES for (2S)-2-[4-(3,4-dihydro-2H-chromen-6-yl)-2,6-dimethyl-5-[2-(6-methylpyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1cc(N2CCc3cc(-c4c(C)nc(C)c([C@H](OC(C)(C)C)C(=O)O)c4-c4ccc5c(c4)CCCO5)ccc3C2)ncn1.
What is the InChIKey of (2S)-2-[4-(3,4-dihydro-2H-chromen-6-yl)-2,6-dimethyl-5-[2-(6-methylpyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is DYZGBUXIWYIZQI-UMSFTDKQSA-N. The full InChI is InChI=1S/C36H40N4O4/c1-21-16-30(38-20-37-21)40-14-13-24-17-26(9-10-28(24)19-40)31-22(2)39-23(3)32(34(35(41)42)44-36(4,5)6)33(31)27-11-12-29-25(18-27)8-7-15-43-29/h9-12,16-18,20,34H,7-8,13-15,19H2,1-6H3,(H,41,42)/t34-/m0/s1.
What are the key properties of (2S)-2-[4-(3,4-dihydro-2H-chromen-6-yl)-2,6-dimethyl-5-[2-(6-methylpyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
(2S)-2-[4-(3,4-dihydro-2H-chromen-6-yl)-2,6-dimethyl-5-[2-(6-methylpyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 592.74 g/mol, XLogP of 6.96, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-(3,4-dihydro-2H-chromen-6-yl)-2,6-dimethyl-5-[2-(6-methylpyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 126602043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).